GENERAL INFO

Title: 000084265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -818.972692788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2957 -5.3464 -0.6059 6.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4493 -87.2666 -88.4723 9.4055 0.2077 -2.7504

JOB |

Energies

Energy Value Units
SCF Done: -818.972690857 Eh
Zero-point correction 0.240900 Eh
Thermal correction to Energy 0.256509 Eh
Thermal correction to Enthalpy 0.257453 Eh
Thermal correction to Gibbs Free Energy 0.198250 Eh
Sum of electronic and zero-point Energies -818.731791 Eh
Sum of electronic and thermal Energies -818.716182 Eh
Sum of electronic and thermal Enthalpies -818.715237 Eh
Sum of electronic and thermal Free Energies -818.774440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3099 -5.3457 0.5301 6.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4583 -86.8452 -88.4882 -10.2942 0.3683 3.0325

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